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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:30:16 UTC

Update Date

2022-03-07 02:55:15 UTC

HMDB ID

HMDB0037261

Secondary Accession Numbers

HMDB37261

Metabolite Identification

Common Name

DHBOA-Glc

Description

DHBOA-Glc belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. DHBOA-Glc has been detected, but not quantified in, several different foods, such as teas (Camellia sinensis), green tea, alcoholic beverages, herbal tea, and black tea. This could make dhboa-GLC a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on DHBOA-Glc.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037261
     RDKit          3D
DHBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0059    2.2661    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.3104    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.0948    1.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.4035    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    0.1529    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.5153    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.9423   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -1.6250   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.6823   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.0157   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.2257   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.4184    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.0928   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.3846    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.2237    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    0.7645    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0674    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -0.5291    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0217   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.8625   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.7924   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -2.0126   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.0493   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.2420   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.4285    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.4943    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -0.7271    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.1514   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.0106   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.5402    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.5366    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.6535    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.9716    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.4970    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -1.1714    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.6837    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    0.6509   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.0205   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.7406   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.4763   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    1.9749   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END


  Mrv0541 02241210202D          

 24 26  0  0  0  0            999 V2000
   -0.9394    0.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4044    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026    0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3096   -0.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -0.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857   -0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.8101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2137    0.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.8390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6582   -0.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.1835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9818    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7761   -0.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3853   -1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0656   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    0.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7761   -0.9490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037261

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)

> <INCHI_KEY>
VUFDXOACUHDTLI-UHFFFAOYSA-N

> <FORMULA>
C14H17NO9

> <MOLECULAR_WEIGHT>
343.2861

> <EXACT_MASS>
343.090331147

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
32.003941715643165

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.6085267140000004

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.451443759560323

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.380269307938281

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810849224104405

> <JCHEM_POLAR_SURFACE_AREA>
157.94

> <JCHEM_REFRACTIVITY>
76.4177

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.31e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037261
     RDKit          3D
DHBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0059    2.2661    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.3104    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.0948    1.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.4035    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    0.1529    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.5153    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.9423   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -1.6250   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.6823   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.0157   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.2257   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.4184    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.0928   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.3846    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.2237    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    0.7645    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0674    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -0.5291    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0217   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.8625   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.7924   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -2.0126   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.0493   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.2420   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.4285    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.4943    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -0.7271    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.1514   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.0106   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.5402    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.5366    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.6535    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.9716    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.4970    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -1.1714    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.6837    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    0.6509   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.0205   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.7406   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.4763   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    1.9749   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  N   UNK     0      -1.754   1.407   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.054   0.586   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.488   1.351   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.792   0.527   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.745  -1.012   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.311  -1.777   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.011  -0.953   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.653  -1.674   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.902   1.512   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.399   0.687   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.350  -0.850   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.997  -1.566   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.095  -1.204   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       3.075   0.343   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.296   1.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.268   2.598   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.566   3.447   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -7.049  -1.835   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       4.453  -3.447   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.424  -1.907   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.722  -1.063   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.627   0.350   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.920   1.192   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.049  -1.771   0.000  0.00  0.00           O+0
CONECT    1    2   10                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    2    6    8                                                  
CONECT    8    7   11                                                       
CONECT    9   10                                                            
CONECT   10    1    9   11                                                  
CONECT   11    8   10   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    5                                                            
CONECT   19   20                                                            
CONECT   20   13   19   21                                                  
CONECT   21   20   22   24                                                  
CONECT   22   15   21   23                                                  
CONECT   23   22                                                            
CONECT   24   21                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

COMPND    HMDB0037261
HETATM    1  O1  UNL     1      -1.006   2.266   1.938  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.615   1.310   1.396  1.00  0.00           C  
HETATM    3  N1  UNL     1      -2.972   1.095   1.752  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.804   0.404   0.829  1.00  0.00           C  
HETATM    5  C3  UNL     1      -5.130   0.153   1.094  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.949  -0.515   0.211  1.00  0.00           C  
HETATM    7  C5  UNL     1      -5.396  -0.942  -0.984  1.00  0.00           C  
HETATM    8  O2  UNL     1      -6.150  -1.625  -1.935  1.00  0.00           O  
HETATM    9  C6  UNL     1      -4.047  -0.682  -1.244  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.242  -0.016  -0.356  1.00  0.00           C  
HETATM   11  O3  UNL     1      -1.909   0.226  -0.644  1.00  0.00           O  
HETATM   12  C8  UNL     1      -0.957   0.418   0.410  1.00  0.00           C  
HETATM   13  O4  UNL     1       0.117   1.093  -0.140  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.321   0.385   0.024  1.00  0.00           C  
HETATM   15  O5  UNL     1       2.210   1.224   0.636  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.486   0.764   0.777  1.00  0.00           C  
HETATM   17  C11 UNL     1       3.592  -0.067   2.040  1.00  0.00           C  
HETATM   18  O6  UNL     1       4.924  -0.529   2.159  1.00  0.00           O  
HETATM   19  C12 UNL     1       4.051   0.022  -0.386  1.00  0.00           C  
HETATM   20  O7  UNL     1       4.711   0.863  -1.282  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.061  -0.792  -1.157  1.00  0.00           C  
HETATM   22  O8  UNL     1       2.764  -2.013  -0.558  1.00  0.00           O  
HETATM   23  C14 UNL     1       1.819   0.049  -1.363  1.00  0.00           C  
HETATM   24  O9  UNL     1       2.236   1.242  -1.972  1.00  0.00           O  
HETATM   25  H1  UNL     1      -3.370   1.429   2.666  1.00  0.00           H  
HETATM   26  H2  UNL     1      -5.543   0.494   2.033  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.991  -0.727   0.389  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.651  -1.151  -2.661  1.00  0.00           H  
HETATM   29  H5  UNL     1      -3.609  -1.011  -2.170  1.00  0.00           H  
HETATM   30  H6  UNL     1      -0.697  -0.540   0.875  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.089  -0.537   0.557  1.00  0.00           H  
HETATM   32  H8  UNL     1       4.140   1.654   0.948  1.00  0.00           H  
HETATM   33  H9  UNL     1       2.957  -0.972   2.003  1.00  0.00           H  
HETATM   34  H10 UNL     1       3.355   0.497   2.947  1.00  0.00           H  
HETATM   35  H11 UNL     1       5.014  -1.171   2.890  1.00  0.00           H  
HETATM   36  H12 UNL     1       4.828  -0.684   0.005  1.00  0.00           H  
HETATM   37  H13 UNL     1       4.487   0.651  -2.229  1.00  0.00           H  
HETATM   38  H14 UNL     1       3.514  -1.020  -2.150  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.621  -2.741  -1.213  1.00  0.00           H  
HETATM   40  H16 UNL     1       1.056  -0.476  -1.970  1.00  0.00           H  
HETATM   41  H17 UNL     1       1.688   1.975  -1.609  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   12
CONECT    3    4   25
CONECT    4    5    5   10
CONECT    5    6   26
CONECT    6    7    7   27
CONECT    7    8    9
CONECT    8   28
CONECT    9   10   10   29
CONECT   10   11
CONECT   11   12
CONECT   12   13   30
CONECT   13   14
CONECT   14   15   23   31
CONECT   15   16
CONECT   16   17   19   32
CONECT   17   18   33   34
CONECT   18   35
CONECT   19   20   21   36
CONECT   20   37
CONECT   21   22   23   38
CONECT   22   39
CONECT   23   24   40
CONECT   24   41
END

HMDB0037261
     RDKit          3D
DHBOA-Glc
 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.0059    2.2661    1.9379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    1.3104    1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.0948    1.7517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8042    0.4035    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1300    0.1529    1.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9487   -0.5153    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958   -0.9423   -0.9841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1501   -1.6250   -1.9347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0470   -0.6823   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2416   -0.0157   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    0.2257   -0.6440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573    0.4184    0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165    1.0928   -0.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3208    0.3846    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2103    1.2237    0.6363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861    0.7645    0.7768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5918   -0.0674    2.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9239   -0.5291    2.1592 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    0.0217   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7109    0.8625   -1.2821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -0.7924   -1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636   -2.0126   -0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8188    0.0493   -1.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    1.2420   -1.9715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    1.4285    2.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5432    0.4943    2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9906   -0.7271    0.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6515   -1.1514   -2.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6095   -1.0106   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6966   -0.5402    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.5366    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.6535    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565   -0.9716    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3545    0.4970    2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0142   -1.1714    2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -0.6837    0.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4867    0.6509   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139   -1.0205   -2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213   -2.7406   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.4763   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    1.9749   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 12  2  1  0
 23 14  1  0
 10  4  1  0
  3 25  1  0
  5 26  1  0
  6 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
 22 39  1  0
 23 40  1  0
 24 41  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₁₇NO₉

Average Molecular Weight

343.2861

Monoisotopic Molecular Weight

343.090331147

IUPAC Name

7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-1,4-benzoxazin-3-one

Traditional Name

7-hydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,4-dihydro-1,4-benzoxazin-3-one

CAS Registry Number

28512-70-1

SMILES

OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C14H17NO9/c16-4-8-9(18)10(19)11(20)13(23-8)24-14-12(21)15-6-2-1-5(17)3-7(6)22-14/h1-3,8-11,13-14,16-20H,4H2,(H,15,21)

InChI Key

VUFDXOACUHDTLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

Hexose monosaccharide
Benzoxazinone
O-glycosyl compound
Benzomorpholine
Benzoxazine
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Benzenoid
Oxazinane
Carboxamide group
Lactam
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Organonitrogen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Primary alcohol
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037261)
Cytoplasm (HMDB: HMDB0037261)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037261)

Source

Exogenous

Food

Food (HMDB: HMDB0037261)

Tea

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)
Robusta coffee (FooDB: FOOD00060)

Coffee and coffee products (FooDB: FOOD00861)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Endogenous

Plant

Plant (HMDB: HMDB0037261)
Coffea (HMDB: HMDB0037261)

Not Available

Nutrient (HMDB: HMDB0037261)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	267 - 269 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	73.1 g/L	ALOGPS
logP	-1.1	ALOGPS
logP	-1.6	ChemAxon
logS	-0.67	ALOGPS
pKa (Strongest Acidic)	9.38	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	157.94 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	76.42 m³·mol⁻¹	ChemAxon
Polarizability	32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	178.059	31661259
DarkChem	[M-H]-	175.571	31661259
DeepCCS	[M+H]+	173.594	30932474
DeepCCS	[M-H]-	171.236	30932474
DeepCCS	[M-2H]-	204.957	30932474
DeepCCS	[M+Na]+	180.184	30932474
AllCCS	[M+H]+	178.4	32859911
AllCCS	[M+H-H2O]+	175.3	32859911
AllCCS	[M+NH4]+	181.2	32859911
AllCCS	[M+Na]+	182.0	32859911
AllCCS	[M-H]-	174.4	32859911
AllCCS	[M+Na-2H]-	174.0	32859911
AllCCS	[M+HCOO]-	173.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
DHBOA-Glc	OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O	4352.0	Standard polar	33892256
DHBOA-Glc	OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O	3039.3	Standard non polar	33892256
DHBOA-Glc	OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O	3399.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
DHBOA-Glc,1TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O	3235.7	Semi standard non polar	33892256
DHBOA-Glc,1TMS,isomer #2	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1	3256.6	Semi standard non polar	33892256
DHBOA-Glc,1TMS,isomer #3	C[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3NC2=O)OC(CO)C(O)C1O	3217.9	Semi standard non polar	33892256
DHBOA-Glc,1TMS,isomer #4	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C1O	3193.3	Semi standard non polar	33892256
DHBOA-Glc,1TMS,isomer #5	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C1O	3200.2	Semi standard non polar	33892256
DHBOA-Glc,1TMS,isomer #6	C[Si](C)(C)N1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=CC(O)=CC=C21	3111.6	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O)C(O)C1O	3194.7	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #10	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C1O	3137.5	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #11	C[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3NC2=O)OC(CO)C(O)C1O[Si](C)(C)C	3148.7	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #12	C[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)OC(CO)C(O)C1O	3059.7	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #13	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C1O[Si](C)(C)C	3138.4	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #14	C[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C1O	3042.8	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C1O	3047.0	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O)C1O	3160.6	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C)C1O	3149.8	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O[Si](C)(C)C	3156.3	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O)C1O	3058.3	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #6	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)OC2=C1	3166.5	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #7	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)OC2=C1	3178.4	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #8	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)OC2=C1	3173.4	Semi standard non polar	33892256
DHBOA-Glc,2TMS,isomer #9	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C	3105.1	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O)C1O	3153.5	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3012.8	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #11	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)OC2=C1	3149.3	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #12	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)OC2=C1	3154.7	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C	3058.3	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #14	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1	3146.0	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #15	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3061.4	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #16	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3059.4	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #17	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3131.2	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #18	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O	3011.7	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #19	C[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C	3013.7	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C)C1O	3167.5	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #20	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C1O[Si](C)(C)C	3011.6	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O)C(O)C1O[Si](C)(C)C	3157.5	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O)C1O	3037.6	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3127.9	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3150.0	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3010.4	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3136.1	Semi standard non polar	33892256
DHBOA-Glc,3TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3006.7	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3081.1	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #10	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2984.7	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #11	C[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O[Si](C)(C)C)OC2=C1	3089.4	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #12	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O)C(=O)N2[Si](C)(C)C	3024.1	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #13	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3031.7	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #14	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	3020.6	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #15	C[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2989.5	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3113.6	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O	3002.7	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3098.0	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O	3022.7	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #6	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C	3007.4	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #7	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3105.2	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2966.0	Semi standard non polar	33892256
DHBOA-Glc,4TMS,isomer #9	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2998.9	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3057.3	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2997.1	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #3	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3016.4	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #4	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3019.2	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #5	C[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2981.4	Semi standard non polar	33892256
DHBOA-Glc,5TMS,isomer #6	C[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C)C(=O)N2[Si](C)(C)C	2997.9	Semi standard non polar	33892256
DHBOA-Glc,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3003.3	Semi standard non polar	33892256
DHBOA-Glc,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C)=CC=C3N([Si](C)(C)C)C2=O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3122.2	Standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O	3466.0	Semi standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O)OC2=C1	3503.4	Semi standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3NC2=O)OC(CO)C(O)C1O	3463.1	Semi standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C1O	3452.2	Semi standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C1O	3452.9	Semi standard non polar	33892256
DHBOA-Glc,1TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)C(OC2OC(CO)C(O)C(O)C2O)OC2=CC(O)=CC=C21	3379.9	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O)C(O)C1O	3650.0	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3604.2	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3NC2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3614.8	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O	3520.5	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3605.8	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1C(O)C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C1O	3520.7	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O	3521.8	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3604.0	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3615.3	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3604.1	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O	3487.5	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)OC2=C1	3676.9	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1	3693.8	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1	3675.9	Semi standard non polar	33892256
DHBOA-Glc,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3594.7	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3796.0	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3648.5	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O)OC2=C1	3813.9	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O[Si](C)(C)C(C)(C)C)OC2=C1	3822.5	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3768.9	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1	3821.5	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3770.1	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3762.7	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3735.0	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O	3665.7	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC1C(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)OC(CO)C(O)C1O[Si](C)(C)C(C)(C)C	3670.2	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3823.9	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C1O[Si](C)(C)C(C)(C)C	3669.0	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3800.9	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O	3739.3	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3747.5	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3750.2	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3649.6	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3755.6	Semi standard non polar	33892256
DHBOA-Glc,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3664.1	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3968.2	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3818.6	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC1=CC=C2NC(=O)C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)OC2=C1	3947.9	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O)C(=O)N2[Si](C)(C)C(C)(C)C	3932.0	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3933.4	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC1=CC=C2C(=C1)OC(OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C)C(=O)N2[Si](C)(C)C(C)(C)C	3932.1	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC1C(CO)OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3794.9	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3989.0	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3899.4	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3NC2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3979.0	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3945.1	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O[Si](C)(C)C(C)(C)C)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3901.6	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3NC2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3891.5	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	3806.7	Semi standard non polar	33892256
DHBOA-Glc,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC1OC(OC2OC3=CC(O)=CC=C3N([Si](C)(C)C(C)(C)C)C2=O)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3818.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - DHBOA-Glc GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h0r-6935000000-4aaafb6b01aad53dae22	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHBOA-Glc GC-MS (4 TMS) - 70eV, Positive	splash10-014i-2443029000-2187380ea475a2e57875	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - DHBOA-Glc GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 10V, Positive-QTOF	splash10-01q9-0902000000-b85c16ce9adaa20beea7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 20V, Positive-QTOF	splash10-01q9-0901000000-84be8c2d24f5372bad45	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 40V, Positive-QTOF	splash10-03di-2900000000-ecf91f6858fc22eca603	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 10V, Negative-QTOF	splash10-01q9-1902000000-1b1a3ef62dad3854e0df	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 20V, Negative-QTOF	splash10-01q9-1901000000-2c29f15860bd2d3ff4b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 40V, Negative-QTOF	splash10-052f-8900000000-70a71755dca76e18f487	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 10V, Negative-QTOF	splash10-0006-0409000000-dd396d200b9ecd87a63e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 20V, Negative-QTOF	splash10-08ir-3901000000-b4cd9861483a3b65eb00	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 40V, Negative-QTOF	splash10-00di-2900000000-764c21471b03f3c82c15	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 10V, Positive-QTOF	splash10-03dl-0908000000-d593995f421e7fe7f7f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 20V, Positive-QTOF	splash10-01q9-0901000000-13a00173f276e66d89ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - DHBOA-Glc 40V, Positive-QTOF	splash10-0ac0-1900000000-971938a36f4e2fb6cdff	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016278

KNApSAcK ID

C00055445

Chemspider ID

515112

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

592555

PDB ID

Not Available

ChEBI ID

168170

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for DHBOA-Glc (HMDB0037261)

MOL for HMDB0037261 (DHBOA-Glc)

3D MOL for HMDB0037261 (DHBOA-Glc)

3D SDF for HMDB0037261 (DHBOA-Glc)

3D-SDF for HMDB0037261 (DHBOA-Glc)

PDB for HMDB0037261 (DHBOA-Glc)

3D PDB for HMDB0037261 (DHBOA-Glc)

SMILES for HMDB0037261 (DHBOA-Glc)

INCHI for HMDB0037261 (DHBOA-Glc)

Structure for HMDB0037261 (DHBOA-Glc)

3D Structure for HMDB0037261 (DHBOA-Glc)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra